tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate

C22H26N2O5S — CID 91150633

IUPACtert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N(c2ccc(-c3ccccc3)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C22H26N2O5S/c1-21(2,3)29-20(26)23-22(14-15-22)19(25)24(30(4,27)28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,23,26)
InChIKeyBJCRKDAKKCAYMR-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate

tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate (PubChem CID 91150633) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate
PubChem CID91150633
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nametert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N(c2ccc(-c3ccccc3)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C22H26N2O5S/c1-21(2,3)29-20(26)23-22(14-15-22)19(25)24(30(4,27)28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,23,26)
InChIKeyBJCRKDAKKCAYMR-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
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chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
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1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate (CID 91150633) is tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N(c2ccc(-c3ccccc3)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate?
The InChIKey is BJCRKDAKKCAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-21(2,3)29-20(26)23-22(14-15-22)19(25)24(30(4,27)28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 91150633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).